SCHEDULE: NOV 13-19, 2010

Scalability and Performance of the Fragment Molecular Orbital Method in GAMESS on BlueGene/P

SESSION: Research Poster Reception

EVENT TYPE: Poster

TIME: 5:15PM - 7:00PM

AUTHOR(S):Graham Fletcher

ROOM:Main Lobby

ABSTRACT:The Fragment Molecular Orbital (FMO) method allows one to perform Ab Initio electronic structure calculations on very large molecular systems such as proteins and polymers. FMO is an emerging methodology that scales linearly with system size and exhibits high parallel scalability. Any Ab Initio method (such as Hartree-Fock, MP2, MCSCF, Coupled Cluster, etc) can be used with FMO to treat systems with thousands of atoms. This poster describes work done to optimize the FMO code in GAMESS on the BlueGene/P system, Intrepid, at Argonne's Leadership Computing Facility. We present benchmark results for FMO calculations on systems with up to 12,000 atoms and 170,000 basis functions, executed on 163,000 cores. An exciting application of FMO is in the provision of accurate forces for dynamical simulations of large bio-molecules in which all the quantum effects (such as dispersion, charge-transfer, chemical bonding) are included.